Crystallography Open Database

Information card for entry 4084077

Preview

Coordinates	4084077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H62 N4 O2 Pd
Calculated formula	C50 H62 N4 O2 Pd
SMILES	[Pd]1(c2c(c3[n]1ccn3c1c(cccc1C(C)C)C(C)C)cccc2)(OC(=O)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Cyclometalated 2-Phenylimidazole Palladium Carbene Complexes in the Catalytic Suzuki‒Miyaura Cross-Coupling Reaction
Authors of publication	Micksch, Maik; Tenne, Mario; Strassner, Thomas
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	15
Pages of publication	3966
a	9.767 ± 0.0006 Å
b	13.108 ± 0.0017 Å
c	17.632 ± 0.003 Å
α	95.818 ± 0.012°
β	92.665 ± 0.01°
γ	90.906 ± 0.009°
Cell volume	2242.8 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178729 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40.	4084077.cif
123092	2014-09-06	cif/ Updating files of 4084075, 4084076, 4084077 Original log message: Adding full bibliography for 4084075--4084077.cif.	4084077.cif
120705	2014-07-24	cif/ Adding structures of 4084075, 4084076, 4084077 via cif-deposit CGI script.	4084077.cif